[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C28H25ClN4O4 — CID 167609762

About [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 167609762) has the molecular formula C28H25ClN4O4 and a molecular weight of 516.99 g/mol. Its IUPAC name is [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 167609762
• Molecular Formula: C28H25ClN4O4
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.16
• IUPAC Name: [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: [C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccc(C)cc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1
• InChI: InChI=1S/C28H25ClN4O4/c1-16-3-6-18(7-4-16)37-19-9-10-21(23(29)11-19)27(35)22-12-31-28-25(22)26(24(30-2)13-32-28)33-17-5-8-20(14-34)36-15-17/h3-4,6-7,9-13,17,20,34H,5,8,14-15H2,1H3,(H2,31,32,33)/t17-,20+/m1/s1
• InChIKey: FAASLPOSFGCCEV-XLIONFOSSA-N
• XLogP: 6.05
• TPSA: 100.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 167609762) is [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is [C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccc(C)cc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.

What is the InChIKey of [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is FAASLPOSFGCCEV-XLIONFOSSA-N. The full InChI is InChI=1S/C28H25ClN4O4/c1-16-3-6-18(7-4-16)37-19-9-10-21(23(29)11-19)27(35)22-12-31-28-25(22)26(24(30-2)13-32-28)33-17-5-8-20(14-34)36-15-17/h3-4,6-7,9-13,17,20,34H,5,8,14-15H2,1H3,(H2,31,32,33)/t17-,20+/m1/s1.

What are the key properties of [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 516.99 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 167609762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).